[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C24H21N5O4 — CID 27045269

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C24H21N5O4/c1-27-18-11-7-8-12-19(18)28(2)23(27)17(13-25)20(30)15-33-24(31)22-21(32-3)14-29(26-22)16-9-5-4-6-10-16/h4-12,14H,15H2,1-3H3
InChIKeyLHCSQIAMTINNJL-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.93
Rot. Bonds6

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 27045269) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID27045269
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C24H21N5O4/c1-27-18-11-7-8-12-19(18)28(2)23(27)17(13-25)20(30)15-33-24(31)22-21(32-3)14-29(26-22)16-9-5-4-6-10-16/h4-12,14H,15H2,1-3H3
InChIKeyLHCSQIAMTINNJL-UHFFFAOYSA-N
XLogP2.93
TPSA100.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate
CID 55546744
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 18285591
[2-(4-chlorophenyl)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703384
methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate
CID 38925247
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992134
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8644229
(4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703381
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523412
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55568016
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
CID 24671261
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523472

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 27045269) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is LHCSQIAMTINNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-27-18-11-7-8-12-19(18)28(2)23(27)17(13-25)20(30)15-33-24(31)22-21(32-3)14-29(26-22)16-9-5-4-6-10-16/h4-12,14H,15H2,1-3H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 27045269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).